MXenes have the general formula of \(M_{n+1}X_nT_x\) , where \(^{\prime }M^{\prime }\)  is a early transition metal, \(^{\prime }X^{\prime }\)  can either be carbon or nitrogen or both and \(^{\prime }n^{\prime }\)  can vary from \(1-4\)  [1]}, [2]}, [3]}. In the above formula, \(^{\prime }T^{\prime }\)  stands for the functional groups such as \(O, F\)  and \(OH\) , their presence or absence respectively makes MXenes functionalized or bared. On the other hand, as far as the 3d transition metal is concerned, combined experimental and theoretical studies are available up to \(Mn\) . There are reports on more than 30 different experimentally synthesized MXenes and more than a hundred bare Mxenes are predicted theoretically [4]}, [3]}. Experimentally, using hydrofluoric treatment, when 2D MXenes sheets are separated from its parent MAX phase one can not avoid the unintentional presence of functional groups in MXenes [1]}, [2]}, [3]}. Therefore, in order to have a more realistic scenario it is important to include the functional groups in the theoretical study. Unlike in experiments, it is possible to consider the effect of distinct functional groups in the theoretical calculations. Experimentalists denote the surface-terminating functional groups by a general symbol \(T_x\)  due to difficulties in detecting the presence of exact functional form. Therefore, since the exact terminating surface type is not clearly observed, it deems important to test with different surface-terminations in the theoretical study.
